1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride

C18H29ClN2O3S — CID 119662845

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
SMILESCCOc1ccc(SCC(=O)N2CCC(OCCCN)CC2)cc1.Cl
InChIInChI=1S/C18H28N2O3S.ClH/c1-2-22-15-4-6-17(7-5-15)24-14-18(21)20-11-8-16(9-12-20)23-13-3-10-19;/h4-7,16H,2-3,8-14,19H2,1H3;1H
InChIKeyVRKRZDPAPZZMIH-UHFFFAOYSA-N
MW388.96 g/mol
LogP2.96
Rot. Bonds9

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride (PubChem CID 119662845) has the molecular formula C18H29ClN2O3S and a molecular weight of 388.96 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
PubChem CID119662845
Molecular FormulaC18H29ClN2O3S
Molecular Weight388.96 g/mol
Exact Mass388.16
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
SMILESCCOc1ccc(SCC(=O)N2CCC(OCCCN)CC2)cc1.Cl
InChIInChI=1S/C18H28N2O3S.ClH/c1-2-22-15-4-6-17(7-5-15)24-14-18(21)20-11-8-16(9-12-20)23-13-3-10-19;/h4-7,16H,2-3,8-14,19H2,1H3;1H
InChIKeyVRKRZDPAPZZMIH-UHFFFAOYSA-N
XLogP2.96
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 119662797
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119661713
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119662784
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119664051
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone;hydrochloride
CID 119663930
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride (CID 119662845) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride is CCOc1ccc(SCC(=O)N2CCC(OCCCN)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
The InChIKey is VRKRZDPAPZZMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.ClH/c1-2-22-15-4-6-17(7-5-15)24-14-18(21)20-11-8-16(9-12-20)23-13-3-10-19;/h4-7,16H,2-3,8-14,19H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride has a molecular weight of 388.96 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119662845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).